Na2V3Si(PO4)6

Alexandria ALEX

Alex-ID: agm010986355 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

Na2V3Si(PO4)6

Alex-ID

agm010986355

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

445.88

Å³

晶胞参数 a

8.6960

晶胞参数 b

8.6960

晶胞参数 c

8.6960

α 角

58.21

β 角

58.21

γ 角

58.21

组成

元素组成（原子分数）

组成信息

化学式

Na2V3Si(PO4)6

2.00 · 5.6%

3.00 · 8.3%

1.00 · 2.8%

6.00 · 16.7%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0094

eV/atom

形成能

-2.6892

eV/atom

校正后总能量

-283.6851

原始总能量

-261.7841

电子结构

间接带隙

1.3476

直接带隙

1.3544

费米能级态密度

-0.0015

总磁矩

2.9970

μB

其他信息

原型 ID

AB2C3D6E24_15_spg146

分解产物

NaV2(PO4)3 Si5P6O25 NaPO3 SiO2

计算时间

2025-01-15 13:58:49

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010986355).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010986355
data_agm010986355
_cell_length_a     8.69602
_cell_length_b     8.69602
_cell_length_c     8.69602
_cell_angle_alpha  58.20599
_cell_angle_beta   58.20599
_cell_angle_gamma  58.20599
_cell_volume       445.87842
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.00071 0.00071 0.00071 1.00000
  Na2 Na 0.50082 0.50082 0.50082 1.00000
  V1 V 0.14451 0.14451 0.14451 1.00000
  V2 V 0.35541 0.35541 0.35541 1.00000
  V3 V 0.64382 0.64382 0.64382 1.00000
  Si1 Si 0.85447 0.85447 0.85447 1.00000
  P1 P 0.03395 0.74789 0.47408 1.00000
  P2 P 0.47408 0.03395 0.74789 1.00000
  P3 P 0.74789 0.47408 0.03395 1.00000
  P4 P 0.23659 0.54658 0.96297 1.00000
  P5 P 0.54658 0.96297 0.23659 1.00000
  P6 P 0.96297 0.23659 0.54658 1.00000
  O1 O 0.13661 0.26754 0.51969 1.00000
  O2 O 0.26754 0.51969 0.13661 1.00000
  O3 O 0.06127 0.92088 0.28496 1.00000
  O4 O 0.51969 0.13661 0.26754 1.00000
  O5 O 0.99759 0.78164 0.64922 1.00000
  O6 O 0.21921 0.56986 0.45420 1.00000
  O7 O 0.28496 0.06127 0.92088 1.00000
  O8 O 0.45420 0.21921 0.56986 1.00000
  O9 O 0.21229 0.37011 0.99033 1.00000
  O10 O 0.56986 0.45420 0.21921 1.00000
  O11 O 0.05500 0.72711 0.94046 1.00000
  O12 O 0.37011 0.99033 0.21229 1.00000
  O13 O 0.64922 0.99759 0.78164 1.00000
  O14 O 0.92088 0.28496 0.06127 1.00000
  O15 O 0.41105 0.57475 0.77648 1.00000
  O16 O 0.78164 0.64922 0.99759 1.00000
  O17 O 0.57475 0.77648 0.41105 1.00000
  O18 O 0.72711 0.94046 0.05500 1.00000
  O19 O 0.77648 0.41105 0.57475 1.00000
  O20 O 0.99033 0.21229 0.37011 1.00000
  O21 O 0.49314 0.86842 0.71188 1.00000
  O22 O 0.94046 0.05500 0.72711 1.00000
  O23 O 0.71188 0.49314 0.86842 1.00000
  O24 O 0.86842 0.71188 0.49314 1.00000

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